06O
Summary
| Name: | [(2~{R})-1-hexadecanoyloxy-3-[[(1~{S},2~{R},3~{R},4~{S},5~{S},6~{R})-2-hexadecanoyloxy-3,4,5,6-tetrakis(oxidanyl)cyclohexyl]oxy-oxidanyl-phosphoryl]oxy-propan-2-yl] (9~{Z},11~{Z})-octadeca-9,11-dienoate |
| Formula: | C59 H109 O14 P |
| Formal charge: | 0 |
| Formula weight: | 1073.462 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | [(2~{R})-1-hexadecanoyloxy-3-[[(1~{S},2~{R},3~{R},4~{S},5~{S},6~{R})-2-hexadecanoyloxy-3,4,5,6-tetrakis(oxidanyl)cyclohexyl]oxy-oxidanyl-phosphoryl]oxy-propan-2-yl] (9~{Z},11~{Z})-octadeca-9,11-dienoate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C59H109O14P/c1-4-7-10-13-16-19-22-25-26-29-32-34-37-40-43-46-52(61)71-50(48-69-51(60)45-42-39-36-33-30-27-23-20-17-14-11-8-5-2)49-70-74(67,68)73-59-57(66)55(64)54(63)56(65)58(59)72-53(62)47-44-41-38-35-31-28-24-21-18-15-12-9-6-3/h19,22,25-26,50,54-59,63-66H,4-18,20-21,23-24,27-49H2,1-3H3,(H,67,68)/b22-19-,26-25-/t50-,54+,55+,56-,57-,58-,59+/m1/s1 |
| InChIKey | InChI | 1.03 | LFLYMSDVBHTFNN-ZDYRQTLBSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P](O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1OC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCC\C=C/C=C\CCCCCC |
| SMILES | CACTVS | 3.385 | CCCCCCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)O[CH]1[CH](O)[CH](O)[CH](O)[CH](O)[CH]1OC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CC=CCCCCCC |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H]([C@H]1OC(=O)CCCCCCCCCCCCCCC)O)O)O)O)OC(=O)CCCCCCC/C=C\C=C/CCCCCC |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1OC(=O)CCCCCCCCCCCCCCC)O)O)O)O)OC(=O)CCCCCCCC=CC=CCCCCCC |
